3-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}urea

• ChemBase编号: 689863
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)NCc1n(cnc1)CCOC
• Canonical SMILES: COCCn1cncc1CNC(=O)Nc1cc(nn1C)C1CC1
• InChI: InChI=1S/C15H22N6O2/c1-20-14(7-13(19-20)11-3-4-11)18-15(22)17-9-12-8-16-10-21(12)5-6-23-2/h7-8,10-11H,3-6,9H2,1-2H3,(H2,17,18,22)
• InChIKey: RCMNZAMDPUQBTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}urea
• IUPAC传统名: 3-(5-cyclopropyl-2-methylpyrazol-3-yl)-1-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}urea
• 别名: N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-N'-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.316523
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.240139
• LogD (pH = 7.4): 0.20067511
• Log P: 0.23210895
• 摩尔折射率: 98.0269 cm^3
• 极化性: 32.23251 Å^3
• 极化表面积: 86.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.07
• LOG S: -2.77
• 极化表面积: 86.0 Å^2
• 可自由旋转的化学键: 7